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NCID-ZINC01595895

 MMsINC code: MMs02250086
Type: Neutral
Formula: C6H5ClN4S
SMILES:   ClC1=NC(=S)c2n(cnc2N1)C
InChI:   InChI=1/C6H5ClN4S/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)

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Potential Energy
Epot(MMFF94)=-0.831339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.653 g/mol  logS: -3.22838  SlogP: 1.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192175  Sterimol/B1: 2.33547  Sterimol/B2: 2.51304  Sterimol/B3: 4.39696
  Sterimol/B4: 4.6394  Sterimol/L: 11.2748 
 
 Surface and Volume Properties
  Accessible surface: 348.775  Positive charged surface: 172.884  Negative charged surface: 175.891  Volume: 157.625
  Hydrophobic surface: 116.111  Hydrophilic surface: 232.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02250087
NCID-ZINC01595895